PRD_002386
Summary
| Name: | Sulfonated calpeptin |
| Formula: | C20 H32 N2 O7 S |
| Fomular weight: | 444.542 |
| Component type: | peptide-like |
| Polymer sequences: | P6S, LEU, ERL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},2~{S})-2-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H32N2O7S/c1-4-5-11-16(19(24)30(26,27)28)21-18(23)17(12-14(2)3)22-20(25)29-13-15-9-7-6-8-10-15/h6-10,14,16-17,19,24H,4-5,11-13H2,1-3H3,(H,21,23)(H,22,25)(H,26,27,28)/t16-,17-,19?/m0/s1 |
| InChIKey | InChI | 1.06 | ZQRDEUXUECVSEK-YGYNJSFOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)C(O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@@H]([C@H](O)S(=O)(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC(C(O)S(=O)(=O)O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 |
